(3R,4S)-3-[4-hydroxy-3-(3-hydroxypropoxy)-5-methoxyphenyl]-7-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,9-diol

C28H30O8 — CID 162829232

IUPAC(3R,4S)-3-[4-hydroxy-3-(3-hydroxypropoxy)-5-methoxyphenyl]-7-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,9-diol
SMILESCOc1cc([C@@H]2COc3ccc4c(c3[C@H]2O)CCc2c(OC)cc(O)cc2-4)cc(OCCCO)c1O
InChIInChI=1S/C28H30O8/c1-33-23-13-16(30)12-20-17-6-7-22-26(19(17)5-4-18(20)23)27(31)21(14-36-22)15-10-24(34-2)28(32)25(11-15)35-9-3-8-29/h6-7,10-13,21,27,29-32H,3-5,8-9,14H2,1-2H3/t21-,27-/m0/s1
InChIKeyRBAAMXJGXCIJQM-IDISGSTGSA-N
MW494.54 g/mol
LogP3.85
Rot. Bonds7

About (3R,4S)-3-[4-hydroxy-3-(3-hydroxypropoxy)-5-methoxyphenyl]-7-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,9-diol

(3R,4S)-3-[4-hydroxy-3-(3-hydroxypropoxy)-5-methoxyphenyl]-7-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,9-diol (PubChem CID 162829232) has the molecular formula C28H30O8 and a molecular weight of 494.54 g/mol. Its IUPAC name is (3R,4S)-3-[4-hydroxy-3-(3-hydroxypropoxy)-5-methoxyphenyl]-7-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,9-diol.

Molecular Properties

Compound Name(3R,4S)-3-[4-hydroxy-3-(3-hydroxypropoxy)-5-methoxyphenyl]-7-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,9-diol
PubChem CID162829232
Molecular FormulaC28H30O8
Molecular Weight494.54 g/mol
Exact Mass494.19
IUPAC Name(3R,4S)-3-[4-hydroxy-3-(3-hydroxypropoxy)-5-methoxyphenyl]-7-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,9-diol
SMILESCOc1cc([C@@H]2COc3ccc4c(c3[C@H]2O)CCc2c(OC)cc(O)cc2-4)cc(OCCCO)c1O
InChIInChI=1S/C28H30O8/c1-33-23-13-16(30)12-20-17-6-7-22-26(19(17)5-4-18(20)23)27(31)21(14-36-22)15-10-24(34-2)28(32)25(11-15)35-9-3-8-29/h6-7,10-13,21,27,29-32H,3-5,8-9,14H2,1-2H3/t21-,27-/m0/s1
InChIKeyRBAAMXJGXCIJQM-IDISGSTGSA-N
XLogP3.85
TPSA117.84 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.54
LogP ≤ 53.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-3-[4-hydroxy-3-(3-hydroxypropoxy)-5-methoxyphenyl]-7-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,9-diol?
The IUPAC name of (3R,4S)-3-[4-hydroxy-3-(3-hydroxypropoxy)-5-methoxyphenyl]-7-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,9-diol (CID 162829232) is (3R,4S)-3-[4-hydroxy-3-(3-hydroxypropoxy)-5-methoxyphenyl]-7-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,9-diol.
What is the SMILES notation for (3R,4S)-3-[4-hydroxy-3-(3-hydroxypropoxy)-5-methoxyphenyl]-7-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,9-diol?
The canonical SMILES for (3R,4S)-3-[4-hydroxy-3-(3-hydroxypropoxy)-5-methoxyphenyl]-7-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,9-diol is COc1cc([C@@H]2COc3ccc4c(c3[C@H]2O)CCc2c(OC)cc(O)cc2-4)cc(OCCCO)c1O.
What is the InChIKey of (3R,4S)-3-[4-hydroxy-3-(3-hydroxypropoxy)-5-methoxyphenyl]-7-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,9-diol?
The InChIKey is RBAAMXJGXCIJQM-IDISGSTGSA-N. The full InChI is InChI=1S/C28H30O8/c1-33-23-13-16(30)12-20-17-6-7-22-26(19(17)5-4-18(20)23)27(31)21(14-36-22)15-10-24(34-2)28(32)25(11-15)35-9-3-8-29/h6-7,10-13,21,27,29-32H,3-5,8-9,14H2,1-2H3/t21-,27-/m0/s1.
What are the key properties of (3R,4S)-3-[4-hydroxy-3-(3-hydroxypropoxy)-5-methoxyphenyl]-7-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,9-diol?
(3R,4S)-3-[4-hydroxy-3-(3-hydroxypropoxy)-5-methoxyphenyl]-7-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,9-diol has a molecular weight of 494.54 g/mol, XLogP of 3.85, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-3-[4-hydroxy-3-(3-hydroxypropoxy)-5-methoxyphenyl]-7-methoxy-3,4,5,6-tetrahydro-2H-naphtho[2,1-f]chromene-4,9-diol is sourced from PubChem (CID 162829232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).